LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 1 by 1 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.001 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis

thermo_style custom step etotal f_2[*]
thermo_modify format float %14.8f

thermo 1
run 100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
   Step         TotEng         f_2[1]         f_2[2]         f_2[3]         f_2[4]    
         0  -2884.91592826     0.00000000     0.00000000     0.00000000     0.00000000
         1  -2888.74461907     0.00000000     0.00000000     0.00000000     0.00000000
         2  -2898.78491936     0.00000000     0.00000000     0.00000000     0.00000000
         3  -2910.70619667     0.00000000     0.00000000     0.00000000     0.00000000
         4  -2919.41734302     0.00000000     0.00000000     0.00000000     0.00000000
         5  -2923.24980175     0.00000000     0.00000000     0.00000000     0.00000000
         6  -2923.79800148     0.00000000     0.00000000     0.00000000     0.00000000
         7  -2922.97580252     0.00000000     0.00000000     0.00000000     0.00000000
         8  -2921.95601941     0.00000000     0.00000000     0.00000000     0.00000000
         9  -2921.45319499     0.00000000     0.00000000     0.00000000     0.00000000
        10  -2921.81460149 -2915.29004998   148.32538381     1.60272422     1.50844200
        11  -2923.00059466 -2915.29004998   148.32538381     1.60272422     1.50844200
        12  -2924.63075671 -2915.29004998   148.32538381     1.60272422     1.50844200
        13  -2926.18037946 -2915.29004998   148.32538381     1.60272422     1.50844200
        14  -2927.22356281 -2915.29004998   148.32538381     1.60272422     1.50844200
        15  -2927.62053073 -2915.29004998   148.32538381     1.60272422     1.50844200
        16  -2927.49949128 -2915.29004998   148.32538381     1.60272422     1.50844200
        17  -2927.12292174 -2915.29004998   148.32538381     1.60272422     1.50844200
        18  -2926.73637250 -2915.29004998   148.32538381     1.60272422     1.50844200
        19  -2926.49482990 -2915.29004998   148.32538381     1.60272422     1.50844200
        20  -2926.44714720 -2926.29565870     2.07215006     1.62317861     2.37019300
        21  -2926.56102718 -2926.29565870     2.07215006     1.62317861     2.37019300
        22  -2926.76734347 -2926.29565870     2.07215006     1.62317861     2.37019300
        23  -2926.98403044 -2926.29565870     2.07215006     1.62317861     2.37019300
        24  -2927.15193693 -2926.29565870     2.07215006     1.62317861     2.37019300
        25  -2927.24498540 -2926.29565870     2.07215006     1.62317861     2.37019300
        26  -2927.26914121 -2926.29565870     2.07215006     1.62317861     2.37019300
        27  -2927.25021402 -2926.29565870     2.07215006     1.62317861     2.37019300
        28  -2927.21637817 -2926.29565870     2.07215006     1.62317861     2.37019300
        29  -2927.19085616 -2926.29565870     2.07215006     1.62317861     2.37019300
        30  -2927.18360687 -2927.08195198     0.05722486     1.54894969     1.44984748
        31  -2927.19243579 -2927.08195198     0.05722486     1.54894969     1.44984748
        32  -2927.20805612 -2927.08195198     0.05722486     1.54894969     1.44984748
        33  -2927.22285606 -2927.08195198     0.05722486     1.54894969     1.44984748
        34  -2927.23274852 -2927.08195198     0.05722486     1.54894969     1.44984748
        35  -2927.23953263 -2927.08195198     0.05722486     1.54894969     1.44984748
        36  -2927.24805761 -2927.08195198     0.05722486     1.54894969     1.44984748
        37  -2927.26215638 -2927.08195198     0.05722486     1.54894969     1.44984748
        38  -2927.28298252 -2927.08195198     0.05722486     1.54894969     1.44984748
        39  -2927.31025065 -2927.08195198     0.05722486     1.54894969     1.44984748
        40  -2927.33874897 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        41  -2927.36224413 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        42  -2927.37729800 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        43  -2927.38671916 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        44  -2927.39115082 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        45  -2927.39614318 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        46  -2927.40444730 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        47  -2927.41888601 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        48  -2927.43954388 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        49  -2927.46210058 -2927.25378252     0.00209108    -0.65432756    -0.21113798
        50  -2927.48270024 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        51  -2927.49822500 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        52  -2927.50765361 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        53  -2927.51223225 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        54  -2927.51510653 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        55  -2927.52035921 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        56  -2927.53170012 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        57  -2927.54910408 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        58  -2927.57357292 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        59  -2927.60356966 -2927.41212333     0.00148630    -0.72914987    -0.39161968
        60  -2927.63344447 -2927.54449679     0.00204640    -1.06571776     0.04430271
        61  -2927.66186165 -2927.54449679     0.00204640    -1.06571776     0.04430271
        62  -2927.68810360 -2927.54449679     0.00204640    -1.06571776     0.04430271
        63  -2927.71163480 -2927.54449679     0.00204640    -1.06571776     0.04430271
        64  -2927.73036225 -2927.54449679     0.00204640    -1.06571776     0.04430271
        65  -2927.74726656 -2927.54449679     0.00204640    -1.06571776     0.04430271
        66  -2927.76525638 -2927.54449679     0.00204640    -1.06571776     0.04430271
        67  -2927.78432762 -2927.54449679     0.00204640    -1.06571776     0.04430271
        68  -2927.80305095 -2927.54449679     0.00204640    -1.06571776     0.04430271
        69  -2927.82406714 -2927.54449679     0.00204640    -1.06571776     0.04430271
        70  -2927.84622122 -2927.75621522     0.00356092     0.06232090    -0.94076248
        71  -2927.86886493 -2927.75621522     0.00356092     0.06232090    -0.94076248
        72  -2927.89150302 -2927.75621522     0.00356092     0.06232090    -0.94076248
        73  -2927.91480122 -2927.75621522     0.00356092     0.06232090    -0.94076248
        74  -2927.93739399 -2927.75621522     0.00356092     0.06232090    -0.94076248
        75  -2927.96075707 -2927.75621522     0.00356092     0.06232090    -0.94076248
        76  -2927.98525702 -2927.75621522     0.00356092     0.06232090    -0.94076248
        77  -2928.00918972 -2927.75621522     0.00356092     0.06232090    -0.94076248
        78  -2928.03266453 -2927.75621522     0.00356092     0.06232090    -0.94076248
        79  -2928.05673430 -2927.75621522     0.00356092     0.06232090    -0.94076248
        80  -2928.08120268 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        81  -2928.10618717 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        82  -2928.13191751 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        83  -2928.15675025 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        84  -2928.18178044 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        85  -2928.20538210 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        86  -2928.22991006 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        87  -2928.25238345 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        88  -2928.27490378 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        89  -2928.29697980 -2927.97383685     0.00511363    -0.03242365    -1.20956903
        90  -2928.31902032 -2928.21552149     0.00511983     0.08421866    -1.19120544
        91  -2928.34079951 -2928.21552149     0.00511983     0.08421866    -1.19120544
        92  -2928.36448072 -2928.21552149     0.00511983     0.08421866    -1.19120544
        93  -2928.38918869 -2928.21552149     0.00511983     0.08421866    -1.19120544
        94  -2928.41578734 -2928.21552149     0.00511983     0.08421866    -1.19120544
        95  -2928.44466633 -2928.21552149     0.00511983     0.08421866    -1.19120544
        96  -2928.47414034 -2928.21552149     0.00511983     0.08421866    -1.19120544
        97  -2928.50507273 -2928.21552149     0.00511983     0.08421866    -1.19120544
        98  -2928.53751007 -2928.21552149     0.00511983     0.08421866    -1.19120544
        99  -2928.56947939 -2928.21552149     0.00511983     0.08421866    -1.19120544
       100  -2928.60000318 -2928.46411283     0.00779929    -0.14908790    -1.24292534
Loop time of 0.579661 on 1 procs for 100 steps with 864 atoms

Performance: 29.811 ns/day, 0.805 hours/ns, 172.515 timesteps/s, 149.053 katom-step/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.54316    | 0.54316    | 0.54316    |   0.0 | 93.70
Neigh   | 0.0041212  | 0.0041212  | 0.0041212  |   0.0 |  0.71
Comm    | 0.0034702  | 0.0034702  | 0.0034702  |   0.0 |  0.60
Output  | 0.014085   | 0.014085   | 0.014085   |   0.0 |  2.43
Modify  | 0.01321    | 0.01321    | 0.01321    |   0.0 |  2.28
Other   |            | 0.001612   |            |       |  0.28

Nlocal:            864 ave         864 max         864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3767 ave        3767 max        3767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          96746 ave       96746 max       96746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96746
Ave neighs/atom = 111.97454
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:00
